N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 775232
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)C1CN(C(=O)C1)CC(C)C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C)C
• InChI: InChI=1S/C19H26N4O3/c1-12(2)10-23-11-14(8-17(23)24)18(25)20-9-13-5-6-15-16(7-13)22(4)19(26)21(15)3/h5-7,12,14H,8-11H2,1-4H3,(H,20,25)
• InChIKey: GQMQMXVSDCZPOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1-isobutyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.313937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6703907
• LogD (pH = 7.4): 0.6703908
• Log P: 0.67039084
• 摩尔折射率: 98.4848 cm^3
• 极化性: 37.568455 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.83
• 极化表面积: 76.34 Å^2
• 可自由旋转的化学键: 5